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Trichloroisocyanuric Acid
CAS: 87-90-1 | C3Cl3N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
87-90-1
Molecular Formula:
C3Cl3N3O3
Molecular Mass:
232.41 g/mol
Names and Synonyms:
Trichloroisocyanuric Acid
Chloreal
1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-trichloro-
s-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-trichloro-
s-Triazine-2,4,6(1H,3H,5H)-trione, trichloro-
1,3,5-Trichloro-1,3,5-triazine-2,4,6(1H,3H,5H)-trione
ACL 85
Symclosene
Trichlorocyanuric acid
Trichloroisocyanuric acid
Trichloro-s-triazine-2,4,6(1H,3H,5H)-trione
1,3,5-Trichloro-2,4,6-trioxohexahydro-s-triazine
Fi Clor 91
1,3,5-Trichloroisocyanuric acid
Isocyanuric chloride
1,3,5-Trichloro-1,3,5-triazine-2,4,6-trione
N,N′,N′′-Trichloroisocyanuric acid
Symclosen
Trichloro-s-triazinetrione
CDB 90
Neochlor 90
ACL 90
ACL 90 Plus
Hi-Lite 90
Hi-Lite 90G
Neochlor 90G
Superclean 90TH
Trichloroiminocyanuric acid
NSC 405124
TICA-G
Neochlor 90FG
Doristrip W
TCCA
1,3,5-Trichloro-2,4,6-triazinetrione
1,3,5-Trichlorotriazine-2,4,6-trione
1,3,5-Trichloro-1,3,5-triazinane-2,4,6-trione
Identifiers:
SMILES:
O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl
InChI:
InChI=1S/C3Cl3N3O3/c4-7-1(10)8(5)3(12)9(6)2(7)11
Key Properties
Melting Point
47-246 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.41 g/mol | CAS Common Chemistry |
| 230.9005239 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trichloroisocyanuric_acid | CAS Common Chemistry |
| Canonical SMILES | O=C1N(Cl)C(=O)N(Cl)C(=O)N1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C3Cl3N3O3/c4-7-1(10)8(5)3(12)9(6)2(7)11 | CAS Common Chemistry |
| InChI Key | InChIKey=YRIZYWQGELRKNT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47-246 °C (decomp) | CAS Common Chemistry |
| Name | Trichloroisocyanuric acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.0 Ų | RDKit |
| LogP | -0.8226 | RDKit |
| Molar Refractivity | 42.974999999999994 | RDKit |
